The Low-Lying Electronic States of NO2: Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum

Ndengué, Steve; Quintas-Sánchez, Ernesto; Dawes, Richard; Osborn, David

doi:10.1021/acs.jpca.1c03482

Title: The Low-Lying Electronic States of NO₂: Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum

Journal Article · Fri Jun 11 00:00:00 EDT 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.1c03482· OSTI ID:1864700

Ndengué, Steve ^[1];

^[2];

^[3]

University of Rwanda, Kigali (Rwanda)
Missouri Univ. of Science and Technology, Rolla, MO (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States); Univ. of California, Davis, CA (United States)

Nitrogen dioxide, NO₂, is a free radical composed of the two most abundant elements in Earth’s atmosphere, nitrogen and oxygen, and is relevant to atmospheric and combustion chemistry. The electronic structure of even its lowest-lying states is remarkably complex, with various conical intersections and Renner–Teller pairings, giving rise to complex and perturbed vibronic states. Here we report some analysis of the 18 molecular states of doublet spin-multiplicity formed by combining ground-state N(⁴S_u) and O(³P_g) atoms. In this work, three-dimensional potential energy surfaces were fit at the MRCI(Q)-F12/VTZ-F12 level, describing the lowest four ($$\tilde X$$, $$\tilde A$$, $$\tilde B$$, and $$\tilde C$$) electronic states. A properties-based diabatization procedure was applied to accommodate the intersections, producing energies in a quasidiabatic representation and yielding couplings that were also fit into surfaces. The low-lying vibrational levels on the ground $$\tilde X$$ state were computed and compared with experimental measurements. Compared to experiment, the lowest 125 calculated vibrational levels (up to 8500 cm^–1 above the zero-point energy) have a root-mean-squared error of 16.5 cm^–1. In addition, dipole moments for each of the lowest four electronic states—and the transition dipoles between them—were also computed and fit. With the coupled energy and dipole surfaces, the electronic spectrum was calculated in absolute intensity and compared with experimental measurements. Detailed structure in the experimental spectrum was successfully reproduced, and the total integrated intensity matches experiment to an accuracy of ~1.5% with no empirical adjustments.

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Research Organization:: Missouri Univ. of Science and Technology, Rolla, MO (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); Air Force Technical Applications Center; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: SC0019740; OAC-1919789; NA0003525

OSTI ID:: 1864700

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 125, Issue 25; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: The Low-Lying Electronic States of NO₂: Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum